Identification

PhytoHub ID
PHUB000824
Name
Phenethyl isothiocyanate
Systematic Name
Not Available
Synonyms
  • PEITC
  • Phenylethyl isothiocyanate
CAS Number
2257-09-2
Average Mass
163.24
Monoisotopic Mass
163.045570468
Chemical Formula
C9H9NS
IUPAC Name
phenethyl isothiocyanate
InChI Key
IZJDOKYDEWTZSO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
SMILES
S=C=NCCC1=CC=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.77e-02 g/l
LogS (ALOGPS)
-3.77
LogP (ALOGPS)
3.41
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
12.36
Refractivity
50.6967
Polarizability
18.10142290717055
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
1.3558899414749934
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Precursor

Family
N-containing compounds
Class
Isothiocyanates
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP000925MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004523MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
HorseradishHerbs and Spices PublicationsShow
TurnipVegetables, Root vegetables PublicationsShow
WatercressHerbs and Spices PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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